[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C32H40O19S — CID 13384929

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 13384929) has the molecular formula C32H40O19S and a molecular weight of 760.72 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 13384929
• Molecular Formula: C32H40O19S
• Molecular Weight: 760.72 g/mol
• Exact Mass: 760.19
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2cc(O)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H40O19S/c1-13(33)42-11-22-25(44-15(3)35)27(45-16(4)36)29(47-18(6)38)31(49-22)51-26-23(12-43-14(2)34)50-32(52-24-10-20(40)8-9-21(24)41)30(48-19(7)39)28(26)46-17(5)37/h8-10,22-23,25-32,40-41H,11-12H2,1-7H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
• InChIKey: DDPQWYIWSFCBPD-YUIOHPEOSA-N
• XLogP: 0.81
• TPSA: 252.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.72
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 13384929) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2cc(O)ccc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is DDPQWYIWSFCBPD-YUIOHPEOSA-N. The full InChI is InChI=1S/C32H40O19S/c1-13(33)42-11-22-25(44-15(3)35)27(45-16(4)36)29(47-18(6)38)31(49-22)51-26-23(12-43-14(2)34)50-32(52-24-10-20(40)8-9-21(24)41)30(48-19(7)39)28(26)46-17(5)37/h8-10,22-23,25-32,40-41H,11-12H2,1-7H3/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 760.72 g/mol, XLogP of 0.81, 13 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,5-dihydroxyphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 13384929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).